actinium;methyl 2-(6-hydroxy-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetate

C13H15AcNO4 — CID 21349867

IUPACactinium;methyl 2-(6-hydroxy-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetate
SMILESCOC(=O)CN1C(=O)CCCc2c(O)cccc21.[Ac]
InChIInChI=1S/C13H15NO4.Ac/c1-18-13(17)8-14-10-5-3-6-11(15)9(10)4-2-7-12(14)16;/h3,5-6,15H,2,4,7-8H2,1H3;
InChIKeyKTADTHZOUDWTMB-UHFFFAOYSA-N
MW476.27 g/mol
LogP1.23
Rot. Bonds2

About actinium;methyl 2-(6-hydroxy-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetate

actinium;methyl 2-(6-hydroxy-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetate (PubChem CID 21349867) has the molecular formula C13H15AcNO4 and a molecular weight of 476.27 g/mol. Its IUPAC name is actinium;methyl 2-(6-hydroxy-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetate.

Molecular Properties

Compound Nameactinium;methyl 2-(6-hydroxy-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetate
PubChem CID21349867
Molecular FormulaC13H15AcNO4
Molecular Weight476.27 g/mol
Exact Mass476.13
IUPAC Nameactinium;methyl 2-(6-hydroxy-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetate
SMILESCOC(=O)CN1C(=O)CCCc2c(O)cccc21.[Ac]
InChIInChI=1S/C13H15NO4.Ac/c1-18-13(17)8-14-10-5-3-6-11(15)9(10)4-2-7-12(14)16;/h3,5-6,15H,2,4,7-8H2,1H3;
InChIKeyKTADTHZOUDWTMB-UHFFFAOYSA-N
XLogP1.23
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.27
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of actinium;methyl 2-(6-hydroxy-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetate?
The IUPAC name of actinium;methyl 2-(6-hydroxy-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetate (CID 21349867) is actinium;methyl 2-(6-hydroxy-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetate.
What is the SMILES notation for actinium;methyl 2-(6-hydroxy-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetate?
The canonical SMILES for actinium;methyl 2-(6-hydroxy-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetate is COC(=O)CN1C(=O)CCCc2c(O)cccc21.[Ac].
What is the InChIKey of actinium;methyl 2-(6-hydroxy-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetate?
The InChIKey is KTADTHZOUDWTMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4.Ac/c1-18-13(17)8-14-10-5-3-6-11(15)9(10)4-2-7-12(14)16;/h3,5-6,15H,2,4,7-8H2,1H3;.
What are the key properties of actinium;methyl 2-(6-hydroxy-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetate?
actinium;methyl 2-(6-hydroxy-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetate has a molecular weight of 476.27 g/mol, XLogP of 1.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for actinium;methyl 2-(6-hydroxy-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetate is sourced from PubChem (CID 21349867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).